ergo
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Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei. More...
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Classes | |
struct | Atom |
Simple atom representation by its charge and cartesian coordinates. More... | |
struct | Vector3D |
A representation of Vector or point in cartesian space. More... | |
class | Molecule |
Representation of a molecule as a set of nuclei and total charge. More... | |
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei.